MMsINC Database Search


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MMsINC code: MMs02261431

Type: Neutral
Formula: C₁₆H₁₄N₂O₈S₃

SMILES:

S(=O)(=O)(Nc1c2c(ccc(S(O)(=O)=O)c2)c(S(O)(=O)=O)cc1)c1ccc(N)
cc1

InChI:

InChI=1/C16H14N2O8S3/c17-10-1-3-11(4-2-10)27(19,20)18-15-7-8-16(29(24,25)26)13-6-5-12(9-14(13)15)28(21,22)23/h1-9,18H,17H2,(H,21,22,23)(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5727 kcal/mol

Physical Properties
Molecular Weight: 458.492 g/mol	logS: -4.74562	SlogP: 0.5848	Reactive groups: 0

Topological Properties
Globularity: 0.309708	Sterimol/B1: 3.86031	Sterimol/B2: 5.15565	Sterimol/B3: 5.85976
Sterimol/B4: 7.82417	Sterimol/L: 12.7265

Surface and Volume Properties
Accessible surface: 609.715	Positive charged surface: 256.304	Negative charged surface: 345.367	Volume: 337.5
Hydrophobic surface: 241.583	Hydrophilic surface: 368.132

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02261432
NCID-ZINC01610592